Li4MgCr3(BO3)4

Alexandria ALEX

Alex-ID: agm010976783 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li4MgCr3(BO3)4

Alex-ID

agm010976783

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

245.00

Å³

Cell a

5.2020

Cell b

6.0237

Cell c

7.9161

α angle

81.68

β angle

88.41

γ angle

86.74

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li4MgCr3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0503

eV/atom

Formation energy

-2.5381

eV/atom

Corrected total energy

-185.2435

Raw total energy

-170.7770

Electronic Structure

Indirect band gap

2.1465

Direct band gap

2.2551

DOS at Fermi level

0.0000

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB3C4D4E12_7_spg1

Decomposition

MgCr2O4 LiBO2 Cr

Computed at

2024-04-07 14:00:54

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010976783).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010976783
data_agm010976783
_cell_length_a     5.20199
_cell_length_b     6.02372
_cell_length_c     7.91607
_cell_angle_alpha  81.68058
_cell_angle_beta   88.41262
_cell_angle_gamma  86.73797
_cell_volume       244.99717
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.91644 0.53393 0.15164 1.00000
  Li2 Li 0.41222 0.04008 0.65249 1.00000
  Li3 Li 0.58523 0.96541 0.35047 1.00000
  Li4 Li 0.08067 0.46086 0.84932 1.00000
  Mg1 Mg 0.10003 0.74835 0.50368 1.00000
  Cr1 Cr 0.40366 0.75682 0.98860 1.00000
  Cr2 Cr 0.90715 0.26403 0.49152 1.00000
  Cr3 Cr 0.59502 0.23889 0.00969 1.00000
  B1 B 0.10331 0.08241 0.17463 1.00000
  B2 B 0.39814 0.41013 0.32969 1.00000
  B3 B 0.59874 0.59487 0.66552 1.00000
  B4 B 0.89975 0.91103 0.82999 1.00000
  O1 O 0.00357 0.24477 0.05058 1.00000
  O2 O 0.96719 0.01221 0.32771 1.00000
  O3 O 0.35589 0.99204 0.15645 1.00000
  O4 O 0.54137 0.47489 0.17981 1.00000
  O5 O 0.49780 0.24852 0.45547 1.00000
  O6 O 0.14722 0.50174 0.34569 1.00000
  O7 O 0.85805 0.51975 0.64441 1.00000
  O8 O 0.48480 0.75109 0.54248 1.00000
  O9 O 0.46268 0.51994 0.81641 1.00000
  O10 O 0.64490 0.00074 0.84575 1.00000
  O11 O 0.04168 0.98171 0.68295 1.00000
  O12 O 0.99450 0.74580 0.95505 1.00000

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